(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane

C13H10BrCl2O2PS — CID 76970999

IUPAC(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane
SMILESCO[P@@](=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m1/s1
InChIKeyCVRALZAYCYJELZ-LJQANCHMSA-N
MW412.07 g/mol
LogP5.42
Rot. Bonds4

About (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane

(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 76970999) has the molecular formula C13H10BrCl2O2PS and a molecular weight of 412.07 g/mol. Its IUPAC name is (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane
PubChem CID76970999
Molecular FormulaC13H10BrCl2O2PS
Molecular Weight412.07 g/mol
Exact Mass409.87
IUPAC Name(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane
SMILESCO[P@@](=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m1/s1
InChIKeyCVRALZAYCYJELZ-LJQANCHMSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.07
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol
CID 23617603
1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 23619703
methoxy-phenyl-prop-2-enoxy-sulfanylidene-λ5-phosphane
CID 54357760
4-(4-bromo-2,5-dichlorophenoxy)-2-chloroquinazoline
CID 107657835
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
5-bromo-1,3-dichloro-2-[methoxy(phenyl)phosphoryl]oxybenzene
CID 165351110
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
methoxy-methyl-phenyl-sulfanylidene-λ5-phosphane
CID 12650712
1-bromo-3-chloro-2-methoxy-5-phenoxybenzene
CID 171366803
methoxy-(2-methoxyphenyl)-phenyl-sulfanylidene-λ5-phosphane
CID 134996436
5-bromo-4-chloro-2-methoxyaniline
CID 75537158

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane (CID 76970999) is (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane is CO[P@@](=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1.
What is the InChIKey of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is CVRALZAYCYJELZ-LJQANCHMSA-N. The full InChI is InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m1/s1.
What are the key properties of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane?
(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 412.07 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 76970999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).